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Magnetic relaxation of xenon-131 dissolved in benzene. A study by molecular dynamics and Monte Carlo simulations (1993)

Luhmer, M. ; van Belle, D. ; Reisse, J. ; [et al.]

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 98 (1993), S. 1566-1578

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: Molecular dynamics and Monte Carlo simulations were carried out for xenon atoms dissolved in liquid benzene in order to study the quadrupolar relaxation mechanism of the xenon-131 nucleus. We confirm that a proper description of the relaxation is obtained by taking into account the quadrupole moment of benzene molecules. In contrast to the Xe–water system, the cross-correlation contribution to the electric field gradient (experienced by the Xe nucleus) is negligible in benzene, and the time correlation function of the total electric field gradient shows a relatively smooth decay. Several molecular motions take part in this decay, but not with the same efficiency. The major contribution can be attributed to the rotation of the benzene molecules around their C2 axes. The adequacy of the Sternheimer model for quadrupolar interactions is confirmed with ab initio calculations. Some methodological aspects of simulations are also discussed, such as the use of a termination function to treat the electrostatic interactions and the effect of the xenon interaction parameters on the simulated relaxation rate.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.464273

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Simple non-empirical calculations of the zero-field splitting in bis(aquo) bis(malonato) nickel(II) (1994)

Ribbing, C. ; Odelius, M. ; Kowalewski, J. ; [et al.]

Springer

Theoretical chemistry accounts 87 (1994), S. 307-312

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ISSN: 1432-2234

Keywords: Bis(aquo) bis(malonato) nickel(II) ; Ground state triplet ; Splittings ; Spin-orbit coupling

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Summary A simple non-empirical method is applied to calculate the splittings of the ground state triplet, caused by the spin-orbit coupling, in bis(aquo) bis(malonato) nickel(II), allowing for a certain geometry variation. The calculations yield splittings on the order of 10–20 cm−1. The comparison of exact (within model) and second-order perturbation theory calculations indicate that the spin Hamiltonian formalism is valid. The implications of the results for the theory of nuclear spin relaxation in paramagnetic complexes in solution are discussed.